USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 92 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 DC O5' : rot 180:sc= 0 USER MOD Single : A 3 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 8 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DC A 1 1.088 -7.121 17.141 1.00 0.00 O ATOM 2 C5' DC A 1 -0.323 -7.094 17.317 1.00 0.00 C ATOM 3 C4' DC A 1 -1.080 -6.781 16.016 1.00 0.00 C ATOM 4 O4' DC A 1 -0.745 -5.478 15.560 1.00 0.00 O ATOM 5 C3' DC A 1 -0.778 -7.784 14.888 1.00 0.00 C ATOM 6 O3' DC A 1 -1.894 -8.584 14.487 1.00 0.00 O ATOM 7 C2' DC A 1 -0.160 -6.938 13.774 1.00 0.00 C ATOM 8 C1' DC A 1 -0.477 -5.489 14.168 1.00 0.00 C ATOM 9 N1 DC A 1 0.698 -4.612 13.901 1.00 0.00 N ATOM 10 C2 DC A 1 0.706 -3.753 12.796 1.00 0.00 C ATOM 11 O2 DC A 1 -0.300 -3.568 12.112 1.00 0.00 O ATOM 12 N3 DC A 1 1.848 -3.096 12.456 1.00 0.00 N ATOM 13 C4 DC A 1 2.935 -3.249 13.199 1.00 0.00 C ATOM 14 N4 DC A 1 4.009 -2.599 12.815 1.00 0.00 N ATOM 15 C5 DC A 1 2.950 -4.053 14.378 1.00 0.00 C ATOM 16 C6 DC A 1 1.818 -4.727 14.688 1.00 0.00 C ATOM 0 H5' DC A 1 -0.577 -6.346 18.068 1.00 0.00 H new ATOM 0 H5'' DC A 1 -0.655 -8.058 17.702 1.00 0.00 H new ATOM 0 H4' DC A 1 -2.141 -6.852 16.254 1.00 0.00 H new ATOM 0 H3' DC A 1 -0.089 -8.561 15.220 1.00 0.00 H new ATOM 0 H2' DC A 1 0.915 -7.103 13.701 1.00 0.00 H new ATOM 0 H2'' DC A 1 -0.588 -7.188 12.803 1.00 0.00 H new ATOM 0 HO5' DC A 1 1.521 -7.322 17.997 1.00 0.00 H new ATOM 0 H1' DC A 1 -1.327 -5.122 13.592 1.00 0.00 H new ATOM 0 H41 DC A 1 4.873 -2.681 13.350 1.00 0.00 H new ATOM 0 H42 DC A 1 3.979 -2.012 11.981 1.00 0.00 H new ATOM 0 H5 DC A 1 3.831 -4.121 14.999 1.00 0.00 H new ATOM 0 H6 DC A 1 1.795 -5.361 15.562 1.00 0.00 H new ATOM 29 P DC A 2 -3.266 -8.041 13.826 1.00 0.00 P ATOM 30 OP1 DC A 2 -3.739 -6.833 14.534 1.00 0.00 O ATOM 31 OP2 DC A 2 -4.254 -9.140 13.815 1.00 0.00 O ATOM 32 O5' DC A 2 -2.945 -7.614 12.322 1.00 0.00 O ATOM 33 C5' DC A 2 -3.069 -8.502 11.221 1.00 0.00 C ATOM 34 C4' DC A 2 -2.941 -7.724 9.898 1.00 0.00 C ATOM 35 O4' DC A 2 -3.851 -6.624 9.981 1.00 0.00 O ATOM 36 C3' DC A 2 -1.521 -7.170 9.653 1.00 0.00 C ATOM 37 O3' DC A 2 -1.105 -7.366 8.293 1.00 0.00 O ATOM 38 C2' DC A 2 -1.668 -5.750 10.168 1.00 0.00 C ATOM 39 C1' DC A 2 -3.118 -5.428 9.826 1.00 0.00 C ATOM 40 N1 DC A 2 -3.577 -4.271 10.633 1.00 0.00 N ATOM 41 C2 DC A 2 -3.365 -3.000 10.088 1.00 0.00 C ATOM 42 O2 DC A 2 -3.047 -2.833 8.902 1.00 0.00 O ATOM 43 N3 DC A 2 -3.480 -1.899 10.872 1.00 0.00 N ATOM 44 C4 DC A 2 -3.802 -2.037 12.145 1.00 0.00 C ATOM 45 N4 DC A 2 -3.900 -0.909 12.810 1.00 0.00 N ATOM 46 C5 DC A 2 -4.079 -3.303 12.743 1.00 0.00 C ATOM 47 C6 DC A 2 -3.957 -4.402 11.951 1.00 0.00 C ATOM 0 H5' DC A 2 -4.032 -9.011 11.261 1.00 0.00 H new ATOM 0 H5'' DC A 2 -2.299 -9.271 11.276 1.00 0.00 H new ATOM 0 H4' DC A 2 -3.159 -8.402 9.073 1.00 0.00 H new ATOM 0 H3' DC A 2 -0.697 -7.669 10.162 1.00 0.00 H new ATOM 0 H2' DC A 2 -1.479 -5.685 11.239 1.00 0.00 H new ATOM 0 H2'' DC A 2 -0.974 -5.066 9.679 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.262 -5.101 8.796 1.00 0.00 H new ATOM 0 H41 DC A 2 -4.145 -0.920 13.800 1.00 0.00 H new ATOM 0 H42 DC A 2 -3.731 -0.022 12.336 1.00 0.00 H new ATOM 0 H5 DC A 2 -4.373 -3.385 13.779 1.00 0.00 H new ATOM 0 H6 DC A 2 -4.159 -5.382 12.357 1.00 0.00 H new ATOM 59 P DT A 3 -0.779 -6.229 7.171 1.00 0.00 P ATOM 60 OP1 DT A 3 -1.988 -5.400 6.955 1.00 0.00 O ATOM 61 OP2 DT A 3 -0.222 -6.928 5.994 1.00 0.00 O ATOM 62 O5' DT A 3 0.409 -5.283 7.746 1.00 0.00 O ATOM 63 C5' DT A 3 0.366 -3.856 7.667 1.00 0.00 C ATOM 64 C4' DT A 3 1.464 -3.227 6.806 1.00 0.00 C ATOM 65 O4' DT A 3 2.678 -3.201 7.540 1.00 0.00 O ATOM 66 C3' DT A 3 1.702 -3.870 5.441 1.00 0.00 C ATOM 67 O3' DT A 3 1.160 -3.098 4.372 1.00 0.00 O ATOM 68 C2' DT A 3 3.225 -3.904 5.350 1.00 0.00 C ATOM 69 C1' DT A 3 3.745 -3.743 6.786 1.00 0.00 C ATOM 70 N1 DT A 3 4.265 -5.011 7.396 1.00 0.00 N ATOM 71 C2 DT A 3 5.533 -5.445 6.988 1.00 0.00 C ATOM 72 O2 DT A 3 6.198 -4.884 6.122 1.00 0.00 O ATOM 73 N3 DT A 3 6.052 -6.556 7.619 1.00 0.00 N ATOM 74 C4 DT A 3 5.449 -7.260 8.640 1.00 0.00 C ATOM 75 O4 DT A 3 6.042 -8.220 9.120 1.00 0.00 O ATOM 76 C5 DT A 3 4.141 -6.751 9.041 1.00 0.00 C ATOM 77 C7 DT A 3 3.375 -7.416 10.173 1.00 0.00 C ATOM 78 C6 DT A 3 3.601 -5.670 8.419 1.00 0.00 C ATOM 0 H5' DT A 3 0.436 -3.448 8.675 1.00 0.00 H new ATOM 0 H5'' DT A 3 -0.604 -3.557 7.269 1.00 0.00 H new ATOM 0 H4' DT A 3 1.102 -2.225 6.577 1.00 0.00 H new ATOM 0 H3' DT A 3 1.223 -4.845 5.354 1.00 0.00 H new ATOM 0 H2' DT A 3 3.568 -4.843 4.915 1.00 0.00 H new ATOM 0 H2'' DT A 3 3.595 -3.103 4.710 1.00 0.00 H new ATOM 0 H1' DT A 3 4.613 -3.084 6.781 1.00 0.00 H new ATOM 0 H3 DT A 3 6.963 -6.887 7.302 1.00 0.00 H new ATOM 0 H71 DT A 3 2.756 -6.675 10.678 1.00 0.00 H new ATOM 0 H72 DT A 3 2.740 -8.204 9.769 1.00 0.00 H new ATOM 0 H73 DT A 3 4.079 -7.847 10.885 1.00 0.00 H new ATOM 0 H6 DT A 3 2.629 -5.315 8.730 1.00 0.00 H new ATOM 91 P DG A 4 -0.403 -3.176 3.950 1.00 0.00 P ATOM 92 OP1 DG A 4 -1.253 -2.837 5.115 1.00 0.00 O ATOM 93 OP2 DG A 4 -0.596 -4.503 3.322 1.00 0.00 O ATOM 94 O5' DG A 4 -0.632 -2.051 2.812 1.00 0.00 O ATOM 95 C5' DG A 4 -0.105 -0.726 2.870 1.00 0.00 C ATOM 96 C4' DG A 4 -0.609 0.155 4.038 1.00 0.00 C ATOM 97 O4' DG A 4 0.067 -0.222 5.227 1.00 0.00 O ATOM 98 C3' DG A 4 -0.319 1.662 3.842 1.00 0.00 C ATOM 99 O3' DG A 4 -1.402 2.442 4.354 1.00 0.00 O ATOM 100 C2' DG A 4 0.935 1.887 4.709 1.00 0.00 C ATOM 101 C1' DG A 4 0.610 0.922 5.845 1.00 0.00 C ATOM 102 N9 DG A 4 1.737 0.518 6.716 1.00 0.00 N ATOM 103 C8 DG A 4 3.090 0.526 6.490 1.00 0.00 C ATOM 104 N7 DG A 4 3.806 0.077 7.486 1.00 0.00 N ATOM 105 C5 DG A 4 2.852 -0.309 8.432 1.00 0.00 C ATOM 106 C6 DG A 4 2.972 -0.962 9.711 1.00 0.00 C ATOM 107 O6 DG A 4 3.971 -1.272 10.357 1.00 0.00 O ATOM 108 N1 DG A 4 1.750 -1.306 10.257 1.00 0.00 N ATOM 109 C2 DG A 4 0.549 -1.021 9.688 1.00 0.00 C ATOM 110 N2 DG A 4 -0.504 -1.604 10.204 1.00 0.00 N ATOM 111 N3 DG A 4 0.393 -0.359 8.547 1.00 0.00 N ATOM 112 C4 DG A 4 1.584 -0.044 7.957 1.00 0.00 C ATOM 0 H5' DG A 4 -0.341 -0.221 1.933 1.00 0.00 H new ATOM 0 H5'' DG A 4 0.981 -0.791 2.933 1.00 0.00 H new ATOM 0 H4' DG A 4 -1.687 0.004 4.085 1.00 0.00 H new ATOM 0 H3' DG A 4 -0.188 1.944 2.797 1.00 0.00 H new ATOM 0 H2' DG A 4 1.858 1.631 4.189 1.00 0.00 H new ATOM 0 H2'' DG A 4 1.035 2.918 5.047 1.00 0.00 H new ATOM 0 H1' DG A 4 -0.065 1.440 6.527 1.00 0.00 H new ATOM 0 H8 DG A 4 3.527 0.874 5.566 1.00 0.00 H new ATOM 0 H1 DG A 4 1.749 -1.807 11.146 1.00 0.00 H new ATOM 0 H21 DG A 4 -1.429 -1.424 9.814 1.00 0.00 H new ATOM 0 H22 DG A 4 -0.399 -2.238 10.996 1.00 0.00 H new ATOM 124 P DC A 5 -1.696 3.942 3.817 1.00 0.00 P ATOM 125 OP1 DC A 5 -2.888 4.486 4.523 1.00 0.00 O ATOM 126 OP2 DC A 5 -1.680 3.904 2.342 1.00 0.00 O ATOM 127 O5' DC A 5 -0.403 4.778 4.312 1.00 0.00 O ATOM 128 C5' DC A 5 -0.418 5.685 5.408 1.00 0.00 C ATOM 129 C4' DC A 5 -0.840 5.050 6.743 1.00 0.00 C ATOM 130 O4' DC A 5 0.030 3.987 7.092 1.00 0.00 O ATOM 131 C3' DC A 5 -0.840 6.046 7.921 1.00 0.00 C ATOM 132 O3' DC A 5 -2.137 6.175 8.482 1.00 0.00 O ATOM 133 C2' DC A 5 0.080 5.377 8.922 1.00 0.00 C ATOM 134 C1' DC A 5 0.052 3.919 8.494 1.00 0.00 C ATOM 135 N1 DC A 5 1.255 3.230 9.008 1.00 0.00 N ATOM 136 C2 DC A 5 1.138 2.530 10.207 1.00 0.00 C ATOM 137 O2 DC A 5 0.046 2.261 10.707 1.00 0.00 O ATOM 138 N3 DC A 5 2.251 2.137 10.863 1.00 0.00 N ATOM 139 C4 DC A 5 3.439 2.373 10.339 1.00 0.00 C ATOM 140 N4 DC A 5 4.449 1.990 11.076 1.00 0.00 N ATOM 141 C5 DC A 5 3.617 3.046 9.095 1.00 0.00 C ATOM 142 C6 DC A 5 2.494 3.465 8.458 1.00 0.00 C ATOM 0 H5' DC A 5 -1.098 6.505 5.177 1.00 0.00 H new ATOM 0 H5'' DC A 5 0.576 6.117 5.522 1.00 0.00 H new ATOM 0 H4' DC A 5 -1.858 4.696 6.581 1.00 0.00 H new ATOM 0 H3' DC A 5 -0.531 7.049 7.627 1.00 0.00 H new ATOM 0 H2' DC A 5 1.088 5.790 8.882 1.00 0.00 H new ATOM 0 H2'' DC A 5 -0.276 5.504 9.944 1.00 0.00 H new ATOM 0 H1' DC A 5 -0.798 3.355 8.879 1.00 0.00 H new ATOM 0 H41 DC A 5 5.404 2.134 10.747 1.00 0.00 H new ATOM 0 H42 DC A 5 4.282 1.547 11.980 1.00 0.00 H new ATOM 0 H5 DC A 5 4.599 3.215 8.679 1.00 0.00 H new ATOM 0 H6 DC A 5 2.573 3.985 7.515 1.00 0.00 H new ATOM 154 P DC A 6 -3.217 7.201 7.872 1.00 0.00 P ATOM 155 OP1 DC A 6 -4.487 6.466 7.699 1.00 0.00 O ATOM 156 OP2 DC A 6 -2.660 7.732 6.612 1.00 0.00 O ATOM 157 O5' DC A 6 -3.343 8.372 8.975 1.00 0.00 O ATOM 158 C5' DC A 6 -4.332 8.407 10.006 1.00 0.00 C ATOM 159 C4' DC A 6 -4.151 7.477 11.227 1.00 0.00 C ATOM 160 O4' DC A 6 -4.631 6.166 10.996 1.00 0.00 O ATOM 161 C3' DC A 6 -2.721 7.353 11.785 1.00 0.00 C ATOM 162 O3' DC A 6 -2.377 8.186 12.905 1.00 0.00 O ATOM 163 C2' DC A 6 -2.568 5.855 12.060 1.00 0.00 C ATOM 164 C1' DC A 6 -3.942 5.240 11.824 1.00 0.00 C ATOM 165 N1 DC A 6 -3.843 3.920 11.128 1.00 0.00 N ATOM 166 C2 DC A 6 -3.668 2.727 11.851 1.00 0.00 C ATOM 167 O2 DC A 6 -3.562 2.706 13.080 1.00 0.00 O ATOM 168 N3 DC A 6 -3.586 1.533 11.198 1.00 0.00 N ATOM 169 C4 DC A 6 -3.605 1.536 9.867 1.00 0.00 C ATOM 170 N4 DC A 6 -3.514 0.389 9.251 1.00 0.00 N ATOM 171 C5 DC A 6 -3.739 2.712 9.086 1.00 0.00 C ATOM 172 C6 DC A 6 -3.870 3.878 9.755 1.00 0.00 C ATOM 0 H5' DC A 6 -5.295 8.175 9.551 1.00 0.00 H new ATOM 0 H5'' DC A 6 -4.392 9.431 10.374 1.00 0.00 H new ATOM 0 H4' DC A 6 -4.751 7.992 11.978 1.00 0.00 H new ATOM 0 H3' DC A 6 -2.005 7.740 11.060 1.00 0.00 H new ATOM 0 H2' DC A 6 -1.824 5.411 11.399 1.00 0.00 H new ATOM 0 H2'' DC A 6 -2.232 5.679 13.082 1.00 0.00 H new ATOM 0 H1' DC A 6 -4.453 5.057 12.769 1.00 0.00 H new ATOM 0 H41 DC A 6 -3.525 0.355 8.232 1.00 0.00 H new ATOM 0 H42 DC A 6 -3.431 -0.474 9.789 1.00 0.00 H new ATOM 0 H5 DC A 6 -3.736 2.677 8.007 1.00 0.00 H new ATOM 0 H6 DC A 6 -3.998 4.795 9.200 1.00 0.00 H new ATOM 184 P DT A 7 -3.128 8.244 14.347 1.00 0.00 P ATOM 185 OP1 DT A 7 -4.587 8.374 14.167 1.00 0.00 O ATOM 186 OP2 DT A 7 -2.553 9.362 15.128 1.00 0.00 O ATOM 187 O5' DT A 7 -2.865 6.885 15.161 1.00 0.00 O ATOM 188 C5' DT A 7 -1.746 6.710 16.015 1.00 0.00 C ATOM 189 C4' DT A 7 -0.971 5.463 15.617 1.00 0.00 C ATOM 190 O4' DT A 7 -0.244 5.734 14.430 1.00 0.00 O ATOM 191 C3' DT A 7 0.049 5.085 16.701 1.00 0.00 C ATOM 192 O3' DT A 7 -0.096 3.740 17.179 1.00 0.00 O ATOM 193 C2' DT A 7 1.383 5.387 16.022 1.00 0.00 C ATOM 194 C1' DT A 7 1.038 5.168 14.551 1.00 0.00 C ATOM 195 N1 DT A 7 1.995 5.711 13.559 1.00 0.00 N ATOM 196 C2 DT A 7 3.084 4.892 13.239 1.00 0.00 C ATOM 197 O2 DT A 7 3.466 3.961 13.950 1.00 0.00 O ATOM 198 N3 DT A 7 3.720 5.156 12.047 1.00 0.00 N ATOM 199 C4 DT A 7 3.385 6.158 11.159 1.00 0.00 C ATOM 200 O4 DT A 7 3.990 6.221 10.095 1.00 0.00 O ATOM 201 C5 DT A 7 2.312 7.045 11.608 1.00 0.00 C ATOM 202 C7 DT A 7 1.866 8.218 10.752 1.00 0.00 C ATOM 203 C6 DT A 7 1.667 6.803 12.780 1.00 0.00 C ATOM 0 H5' DT A 7 -2.079 6.625 17.050 1.00 0.00 H new ATOM 0 H5'' DT A 7 -1.097 7.584 15.959 1.00 0.00 H new ATOM 0 H4' DT A 7 -1.682 4.648 15.478 1.00 0.00 H new ATOM 0 H3' DT A 7 -0.074 5.645 17.628 1.00 0.00 H new ATOM 0 H2' DT A 7 1.720 6.405 16.216 1.00 0.00 H new ATOM 0 H2'' DT A 7 2.175 4.719 16.361 1.00 0.00 H new ATOM 0 H1' DT A 7 1.084 4.106 14.309 1.00 0.00 H new ATOM 0 H3 DT A 7 4.508 4.558 11.798 1.00 0.00 H new ATOM 0 H71 DT A 7 0.809 8.418 10.930 1.00 0.00 H new ATOM 0 H72 DT A 7 2.451 9.101 11.011 1.00 0.00 H new ATOM 0 H73 DT A 7 2.017 7.979 9.699 1.00 0.00 H new ATOM 0 H6 DT A 7 0.887 7.475 13.107 1.00 0.00 H new ATOM 216 P DG A 8 0.133 2.404 16.299 1.00 0.00 P ATOM 217 OP1 DG A 8 1.576 2.065 16.340 1.00 0.00 O ATOM 218 OP2 DG A 8 -0.504 2.585 14.981 1.00 0.00 O ATOM 219 O5' DG A 8 -0.741 1.247 16.993 1.00 0.00 O ATOM 220 C5' DG A 8 -0.281 0.480 18.095 1.00 0.00 C ATOM 221 C4' DG A 8 -1.131 -0.803 18.247 1.00 0.00 C ATOM 222 O4' DG A 8 -1.357 -1.461 17.007 1.00 0.00 O ATOM 223 C3' DG A 8 -0.469 -1.860 19.150 1.00 0.00 C ATOM 224 O3' DG A 8 -1.392 -2.331 20.115 1.00 0.00 O ATOM 225 C2' DG A 8 -0.093 -3.004 18.188 1.00 0.00 C ATOM 226 C1' DG A 8 -0.331 -2.416 16.797 1.00 0.00 C ATOM 227 N9 DG A 8 0.859 -1.771 16.186 1.00 0.00 N ATOM 228 C8 DG A 8 2.161 -1.701 16.634 1.00 0.00 C ATOM 229 N7 DG A 8 2.949 -0.979 15.890 1.00 0.00 N ATOM 230 C5 DG A 8 2.114 -0.562 14.854 1.00 0.00 C ATOM 231 C6 DG A 8 2.380 0.298 13.743 1.00 0.00 C ATOM 232 O6 DG A 8 3.429 0.883 13.467 1.00 0.00 O ATOM 233 N1 DG A 8 1.269 0.536 12.963 1.00 0.00 N ATOM 234 C2 DG A 8 0.046 -0.016 13.192 1.00 0.00 C ATOM 235 N2 DG A 8 -0.947 0.366 12.425 1.00 0.00 N ATOM 236 N3 DG A 8 -0.244 -0.822 14.206 1.00 0.00 N ATOM 237 C4 DG A 8 0.838 -1.052 15.016 1.00 0.00 C ATOM 0 H5' DG A 8 -0.338 1.072 19.008 1.00 0.00 H new ATOM 0 H5'' DG A 8 0.767 0.216 17.951 1.00 0.00 H new ATOM 0 H4' DG A 8 -2.062 -0.440 18.683 1.00 0.00 H new ATOM 0 H3' DG A 8 0.389 -1.462 19.692 1.00 0.00 H new ATOM 0 H2' DG A 8 0.945 -3.310 18.319 1.00 0.00 H new ATOM 0 H2'' DG A 8 -0.709 -3.887 18.358 1.00 0.00 H new ATOM 0 HO3' DG A 8 -0.959 -3.003 20.681 1.00 0.00 H new ATOM 0 H1' DG A 8 -0.586 -3.206 16.091 1.00 0.00 H new ATOM 0 H8 DG A 8 2.499 -2.203 17.528 1.00 0.00 H new ATOM 0 H1 DG A 8 1.369 1.164 12.166 1.00 0.00 H new ATOM 0 H21 DG A 8 -1.879 -0.024 12.565 1.00 0.00 H new ATOM 0 H22 DG A 8 -0.787 1.054 11.689 1.00 0.00 H new TER 250 DG A 8 HETATM 251 NA NA A 101 -2.678 -3.323 6.684 1.00 0.00 NA HETATM 252 NA NA A 102 -2.189 1.416 14.328 1.00 0.00 NA HETATM 253 NA NA A 103 -5.710 -7.891 14.973 1.00 0.00 NA HETATM 254 NA NA A 104 -0.686 -6.567 3.923 1.00 0.00 NA HETATM 255 NA NA A 105 -4.601 10.199 15.482 1.00 0.00 NA HETATM 256 NA NA A 106 -3.930 6.160 5.460 1.00 0.00 NA HETATM 257 NA NA A 107 3.519 2.190 15.363 1.00 0.00 NA